📊 QSPR Single-Descriptor Polynomial Regression Report

Comprehensive analysis of 4 descriptors vs 8 targets

Total Models: 32 | Generated on: 2026-01-25 13:42:55

📈 Summary
🔍 All Models
📊 Statistics Table
🏆 Best Models

📋 Dataset Summary

Number of Compounds: 50

Descriptors: Mo, PI, Sz, GA

Target Properties: MW, logP, HBD, HBA, RB, TPSA, Complexity, HeavyAtoms

Total Models Generated: 32

📈 Overall Statistics

0.8511
Average R²
0.9691
Best R²
0.9208
Avg Pearson r
0.4520
Avg Spearman ρ
92.8620
Avg RMSE
2.41
Avg Degree

📊 Model Performance Distribution

R² Score Distribution:

🔍 All Models Detailed View

Model 1: MW vs Mo Excellent

0.8455
R² Score
3
Polynomial Degree
238.2285
RMSE
167.9214
MAE
0.9195
Pearson r
0.5177
Spearman ρ
Model Equation:
y = 397.8346 + 0.2895*Mo + -0.0001*Mo^2 + 0.0000*Mo^3

Actual vs Predicted Plot

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Model 2: logP vs Mo Good

0.7596
R² Score
3
Polynomial Degree
1.5766
RMSE
1.2299
MAE
0.8716
Pearson r
0.6391
Spearman ρ
Model Equation:
y = -0.5722 + 0.0063*Mo + -0.0000*Mo^2

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Model 3: HBD vs Mo Excellent

0.9675
R² Score
1
Polynomial Degree
1.5359
RMSE
1.1005
MAE
0.9836
Pearson r
0.2083
Spearman ρ
Model Equation:
y = 2.5121 + 0.0007*Mo

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Model 4: HBA vs Mo Good

0.6542
R² Score
1
Polynomial Degree
5.8120
RMSE
4.1326
MAE
0.8088
Pearson r
0.3354
Spearman ρ
Model Equation:
y = 9.4138 + 0.0007*Mo

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Model 5: RB vs Mo Excellent

0.9303
R² Score
3
Polynomial Degree
5.4907
RMSE
4.0858
MAE
0.9645
Pearson r
0.5183
Spearman ρ
Model Equation:
y = 3.6505 + 0.0102*Mo + -0.0000*Mo^2

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Model 6: TPSA vs Mo Excellent

0.8804
R² Score
1
Polynomial Degree
89.9139
RMSE
63.4221
MAE
0.9383
Pearson r
0.3344
Spearman ρ
Model Equation:
y = 140.5158 + 0.0209*Mo

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Model 7: Complexity vs Mo Excellent

0.9325
R² Score
1
Polynomial Degree
389.3339
RMSE
270.9392
MAE
0.9657
Pearson r
0.4665
Spearman ρ
Model Equation:
y = 804.8289 + 0.1239*Mo

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Model 8: HeavyAtoms vs Mo Excellent

0.8538
R² Score
3
Polynomial Degree
16.4451
RMSE
11.4872
MAE
0.9240
Pearson r
0.5445
Spearman ρ
Model Equation:
y = 27.0045 + 0.0208*Mo + -0.0000*Mo^2

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Model 9: MW vs PI Excellent

0.8481
R² Score
3
Polynomial Degree
236.1786
RMSE
168.2484
MAE
0.9209
Pearson r
0.5317
Spearman ρ
Model Equation:
y = 359.8736 + 0.2555*PI + -0.0000*PI^2 + 0.0000*PI^3

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Model 10: logP vs PI Good

0.7753
R² Score
4
Polynomial Degree
1.5243
RMSE
1.1079
MAE
0.8805
Pearson r
0.6593
Spearman ρ
Model Equation:
y = 0.7742 + 0.0000*PI + 0.0000*PI^2 + -0.0000*PI^3

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Model 11: HBD vs PI Excellent

0.9676
R² Score
1
Polynomial Degree
1.5341
RMSE
1.1020
MAE
0.9837
Pearson r
0.2159
Spearman ρ
Model Equation:
y = 2.4237 + 0.0006*PI

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Model 12: HBA vs PI Good

0.6549
R² Score
1
Polynomial Degree
5.8054
RMSE
4.1333
MAE
0.8093
Pearson r
0.3473
Spearman ρ
Model Equation:
y = 9.3286 + 0.0006*PI

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Model 13: RB vs PI Excellent

0.9299
R² Score
3
Polynomial Degree
5.5071
RMSE
4.1494
MAE
0.9643
Pearson r
0.5202
Spearman ρ
Model Equation:
y = 2.9744 + 0.0081*PI + -0.0000*PI^2

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Model 14: TPSA vs PI Excellent

0.8807
R² Score
1
Polynomial Degree
89.8112
RMSE
63.4322
MAE
0.9384
Pearson r
0.3375
Spearman ρ
Model Equation:
y = 137.9376 + 0.0172*PI

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Model 15: Complexity vs PI Excellent

0.9332
R² Score
1
Polynomial Degree
387.4345
RMSE
269.9532
MAE
0.9660
Pearson r
0.4771
Spearman ρ
Model Equation:
y = 789.4732 + 0.1019*PI

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Model 16: HeavyAtoms vs PI Excellent

0.8564
R² Score
3
Polynomial Degree
16.2933
RMSE
11.4854
MAE
0.9254
Pearson r
0.5597
Spearman ρ
Model Equation:
y = 24.2928 + 0.0183*PI + -0.0000*PI^2

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Model 17: MW vs Sz Excellent

0.8429
R² Score
2
Polynomial Degree
240.1481
RMSE
167.5994
MAE
0.9181
Pearson r
0.5514
Spearman ρ
Model Equation:
y = 469.6644 + 0.0216*Sz + -0.0000*Sz^2

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Model 18: logP vs Sz Good

0.6480
R² Score
2
Polynomial Degree
1.9079
RMSE
1.2847
MAE
0.8050
Pearson r
0.6382
Spearman ρ
Model Equation:
y = 1.4031 + 0.0003*Sz + -0.0000*Sz^2

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Model 19: HBD vs Sz Excellent

0.9691
R² Score
1
Polynomial Degree
1.4990
RMSE
1.1155
MAE
0.9844
Pearson r
0.2245
Spearman ρ
Model Equation:
y = 2.9435 + 0.0000*Sz

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Model 20: HBA vs Sz Good

0.6542
R² Score
1
Polynomial Degree
5.8114
RMSE
4.1436
MAE
0.8088
Pearson r
0.3514
Spearman ρ
Model Equation:
y = 9.8260 + 0.0000*Sz

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Model 21: RB vs Sz Excellent

0.9232
R² Score
2
Polynomial Degree
5.7636
RMSE
4.3812
MAE
0.9608
Pearson r
0.5049
Spearman ρ
Model Equation:
y = 6.7590 + 0.0006*Sz + -0.0000*Sz^2

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Model 22: TPSA vs Sz Excellent

0.8817
R² Score
1
Polynomial Degree
89.4236
RMSE
64.1553
MAE
0.9390
Pearson r
0.3283
Spearman ρ
Model Equation:
y = 153.0676 + 0.0009*Sz

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Model 23: Complexity vs Sz Excellent

0.9355
R² Score
2
Polynomial Degree
380.5887
RMSE
265.5103
MAE
0.9672
Pearson r
0.5147
Spearman ρ
Model Equation:
y = 734.4264 + 0.0431*Sz + -0.0000*Sz^2

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Model 24: HeavyAtoms vs Sz Excellent

0.8512
R² Score
2
Polynomial Degree
16.5876
RMSE
11.5933
MAE
0.9226
Pearson r
0.5762
Spearman ρ
Model Equation:
y = 32.1548 + 0.0016*Sz + -0.0000*Sz^2

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Model 25: MW vs GA Excellent

0.8497
R² Score
4
Polynomial Degree
234.9628
RMSE
170.8405
MAE
0.9218
Pearson r
0.4892
Spearman ρ
Model Equation:
y = 1415.7986 + -212.7038*GA + 14.4873*GA^2 + -0.3378*GA^3 + 0.0020*GA^4

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Model 26: logP vs GA Good

0.7575
R² Score
5
Polynomial Degree
1.5835
RMSE
1.2692
MAE
0.8704
Pearson r
0.7043
Spearman ρ
Model Equation:
y = -23.0924 + 6.9249*GA + -0.7398*GA^2 + 0.0350*GA^3 + -0.0007*GA^4 + 0.0000*GA^5

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Model 27: HBD vs GA Excellent

0.9673
R² Score
2
Polynomial Degree
1.5422
RMSE
1.1655
MAE
0.9835
Pearson r
0.1246
Spearman ρ
Model Equation:
y = 4.7165 + -0.2229*GA + 0.0066*GA^2

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Model 28: HBA vs GA Good

0.6753
R² Score
5
Polynomial Degree
5.6319
RMSE
4.0808
MAE
0.8217
Pearson r
0.4372
Spearman ρ
Model Equation:
y = 174.4884 + -39.9575*GA + 3.5008*GA^2 + -0.1370*GA^3 + 0.0023*GA^4 + -0.0000*GA^5

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Model 29: RB vs GA Excellent

0.9290
R² Score
4
Polynomial Degree
5.5405
RMSE
4.4002
MAE
0.9639
Pearson r
0.4935
Spearman ρ
Model Equation:
y = 67.6198 + -11.8528*GA + 0.7394*GA^2 + -0.0166*GA^3 + 0.0001*GA^4

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Model 30: TPSA vs GA Excellent

0.8875
R² Score
5
Polynomial Degree
87.2179
RMSE
64.1604
MAE
0.9421
Pearson r
0.3412
Spearman ρ
Model Equation:
y = 3456.6617 + -765.7660*GA + 64.6079*GA^2 + -2.4512*GA^3 + 0.0404*GA^4 + -0.0002*GA^5

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Model 31: Complexity vs GA Excellent

0.9341
R² Score
2
Polynomial Degree
384.7692
RMSE
272.9424
MAE
0.9665
Pearson r
0.4555
Spearman ρ
Model Equation:
y = 648.9755 + -5.7860*GA + 0.8851*GA^2

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Model 32: HeavyAtoms vs GA Excellent

0.8584
R² Score
4
Polynomial Degree
16.1822
RMSE
11.6725
MAE
0.9265
Pearson r
0.5152
Spearman ρ
Model Equation:
y = 108.7877 + -16.7804*GA + 1.1253*GA^2 + -0.0260*GA^3 + 0.0002*GA^4

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📊 Complete Statistics Table

Target Descriptor Degree RMSE MAE Pearson r Spearman ρ Quality
MW Mo 3 0.8455 238.2285 167.9214 0.9195 0.5177 Excellent
logP Mo 3 0.7596 1.5766 1.2299 0.8716 0.6391 Good
HBD Mo 1 0.9675 1.5359 1.1005 0.9836 0.2083 Excellent
HBA Mo 1 0.6542 5.8120 4.1326 0.8088 0.3354 Good
RB Mo 3 0.9303 5.4907 4.0858 0.9645 0.5183 Excellent
TPSA Mo 1 0.8804 89.9139 63.4221 0.9383 0.3344 Excellent
Complexity Mo 1 0.9325 389.3339 270.9392 0.9657 0.4665 Excellent
HeavyAtoms Mo 3 0.8538 16.4451 11.4872 0.9240 0.5445 Excellent
MW PI 3 0.8481 236.1786 168.2484 0.9209 0.5317 Excellent
logP PI 4 0.7753 1.5243 1.1079 0.8805 0.6593 Good
HBD PI 1 0.9676 1.5341 1.1020 0.9837 0.2159 Excellent
HBA PI 1 0.6549 5.8054 4.1333 0.8093 0.3473 Good
RB PI 3 0.9299 5.5071 4.1494 0.9643 0.5202 Excellent
TPSA PI 1 0.8807 89.8112 63.4322 0.9384 0.3375 Excellent
Complexity PI 1 0.9332 387.4345 269.9532 0.9660 0.4771 Excellent
HeavyAtoms PI 3 0.8564 16.2933 11.4854 0.9254 0.5597 Excellent
MW Sz 2 0.8429 240.1481 167.5994 0.9181 0.5514 Excellent
logP Sz 2 0.6480 1.9079 1.2847 0.8050 0.6382 Good
HBD Sz 1 0.9691 1.4990 1.1155 0.9844 0.2245 Excellent
HBA Sz 1 0.6542 5.8114 4.1436 0.8088 0.3514 Good
RB Sz 2 0.9232 5.7636 4.3812 0.9608 0.5049 Excellent
TPSA Sz 1 0.8817 89.4236 64.1553 0.9390 0.3283 Excellent
Complexity Sz 2 0.9355 380.5887 265.5103 0.9672 0.5147 Excellent
HeavyAtoms Sz 2 0.8512 16.5876 11.5933 0.9226 0.5762 Excellent
MW GA 4 0.8497 234.9628 170.8405 0.9218 0.4892 Excellent
logP GA 5 0.7575 1.5835 1.2692 0.8704 0.7043 Good
HBD GA 2 0.9673 1.5422 1.1655 0.9835 0.1246 Excellent
HBA GA 5 0.6753 5.6319 4.0808 0.8217 0.4372 Good
RB GA 4 0.9290 5.5405 4.4002 0.9639 0.4935 Excellent
TPSA GA 5 0.8875 87.2179 64.1604 0.9421 0.3412 Excellent
Complexity GA 2 0.9341 384.7692 272.9424 0.9665 0.4555 Excellent
HeavyAtoms GA 4 0.8584 16.1822 11.6725 0.9265 0.5152 Excellent

🏆 Best Performing Models by Target

Target Best Descriptor Degree RMSE Pearson r Spearman ρ Quality
MW GA 4 0.8497 234.9628 0.9218 0.4892 Excellent
logP PI 4 0.7753 1.5243 0.8805 0.6593 Good
HBD Sz 1 0.9691 1.4990 0.9844 0.2245 Excellent
HBA GA 5 0.6753 5.6319 0.8217 0.4372 Good
RB Mo 3 0.9303 5.4907 0.9645 0.5183 Excellent
TPSA GA 5 0.8875 87.2179 0.9421 0.3412 Excellent
Complexity Sz 2 0.9355 380.5887 0.9672 0.5147 Excellent
HeavyAtoms GA 4 0.8584 16.1822 0.9265 0.5152 Excellent